Information card for entry 4516738

Structure parameters

• Formula: C18 H22 O6
• Calculated formula: C18 H22 O6
• SMILES: c1(ccc(cc1)C(=O)C(C)(C)C(=O)OC)C(=O)C(C)(C)C(=O)OC
• Title of publication: Metal-Free Catalytic Reduction of α,β-Unsaturated Esters by 1,3,2-Diazaphospholene and Subsequent C‒C Coupling with Nitriles
• Authors of publication: Chong, Che Chang; Rao, Bin; Kinjo, Rei
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5814
• a: 5.9683 ± 0.0001 Å
• b: 11.8288 ± 0.0003 Å
• c: 12.2029 ± 0.0003 Å
• α: 94.8482 ± 0.0009°
• β: 101.631 ± 0.0009°
• γ: 100.091 ± 0.0009°
• Cell volume: 824.32 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No